Chemical ID: 4772103

c1cc(ccc1c2nnc3n2nc(cc3)NC4CC4)C(F)(F)F
Chemical ID:
4772103
Name [?]:
N-cyclopropyl-7-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-amine
SMILES [?]:
c1cc(ccc1c2nnc3n2nc(cc3)NC4CC4)C(F)(F)F
InChi [?]:
InChI=1/C15H12F3N5/c16-15(17,18)10-3-1-9(2-4-10)14-21-20-13-8-7-12(22-23(13)14)19-11-5-6-11/h1-4,7-8,11H,5-6H2,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,18,19,14,15,6,3,17,13,10,7,20,21,22,23,16,9,8,12,11/E:(1,2)(3,4)(5,6)(16,17,18)/rA:23nCCCCCCCNNCNNCCCNCCCCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s13;s16;s17;s17s18;s3;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12F3N5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.7857
Area:489.88
Solvation:-2.4613
Coulombic:-42.4633
Bond Count [?]
All:26
Single:19
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:319.285
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:4.63
LogP (Chemaxon):3.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue